2-[4-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholin-2-yl]ethanol

C19H25N5O2 — CID 50959505

IUPAC2-[4-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholin-2-yl]ethanol
SMILESOCCC1CN(c2nc(-c3ccncc3)nc3c2CCNCC3)CCO1
InChIInChI=1S/C19H25N5O2/c25-11-5-15-13-24(10-12-26-15)19-16-3-8-21-9-4-17(16)22-18(23-19)14-1-6-20-7-2-14/h1-2,6-7,15,21,25H,3-5,8-13H2
InChIKeyVISQVYMQCZIDHY-UHFFFAOYSA-N
MW355.44 g/mol
LogP0.81
Rot. Bonds4

About 2-[4-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholin-2-yl]ethanol

2-[4-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholin-2-yl]ethanol (PubChem CID 50959505) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[4-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholin-2-yl]ethanol
PubChem CID50959505
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name2-[4-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholin-2-yl]ethanol
SMILESOCCC1CN(c2nc(-c3ccncc3)nc3c2CCNCC3)CCO1
InChIInChI=1S/C19H25N5O2/c25-11-5-15-13-24(10-12-26-15)19-16-3-8-21-9-4-17(16)22-18(23-19)14-1-6-20-7-2-14/h1-2,6-7,15,21,25H,3-5,8-13H2
InChIKeyVISQVYMQCZIDHY-UHFFFAOYSA-N
XLogP0.81
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholin-2-yl]ethanol?
The IUPAC name of 2-[4-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholin-2-yl]ethanol (CID 50959505) is 2-[4-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholin-2-yl]ethanol.
What is the SMILES notation for 2-[4-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholin-2-yl]ethanol?
The canonical SMILES for 2-[4-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholin-2-yl]ethanol is OCCC1CN(c2nc(-c3ccncc3)nc3c2CCNCC3)CCO1.
What is the InChIKey of 2-[4-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholin-2-yl]ethanol?
The InChIKey is VISQVYMQCZIDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2/c25-11-5-15-13-24(10-12-26-15)19-16-3-8-21-9-4-17(16)22-18(23-19)14-1-6-20-7-2-14/h1-2,6-7,15,21,25H,3-5,8-13H2.
What are the key properties of 2-[4-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholin-2-yl]ethanol?
2-[4-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholin-2-yl]ethanol has a molecular weight of 355.44 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholin-2-yl]ethanol is sourced from PubChem (CID 50959505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).